7ZH

methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate

Created: 2021-09-17
Last modified:  2022-08-22

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count4
Bond Count83
Aromatic Bond Count21
2D diagram of 7ZH
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Chemical Component Summary

Namemethyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
Systematic Name (OpenEye OEToolkits)methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
FormulaC28 H34 N10 O7
Molecular Weight622.632
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
SMILESOpenEye OEToolkits2.0.7COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(=N)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILESCACTVS3.385 COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(/NCCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)C(=O)OC)\NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O
InChIInChI1.06 InChI=1S/C28H34N10O7/c1-44-26(42)15-8-14-4-5-16(10-17(14)18(39)9-15)37-28(43)32-7-3-2-6-31-27(30)33-11-19-21(40)22(41)25(45-19)38-13-36-20-23(29)34-12-35-24(20)38/h4-5,8-10,12-13,19,21-22,25,39-41H,2-3,6-7,11H2,1H3,(H2,29,34,35)(H3,30,31,33)(H2,32,37,43)/t19-,21-,22-,25-/m1/s1
InChIKeyInChI1.06 AUWUXQSTBMRGEC-PTGPVQHPSA-N

Related Resource References

Resource NameReference
PubChem 163183348